| Molecule Type | heteromolecule |
| Residue Name (RNME) | CCQE |
| Formula | C18H16N6O4 |
| IUPAC InChI Key | WWHZEQYPUKTYLQ-RDJZCZTQSA-N |
| IUPAC InChI | InChI=1S/C18H16N6O4/c25-8-17-15-9-27-16-5-11(2-4-14(16)24(15)18(26)28-17)12-1-3-13(19-6-12)7-23-10-20-21-22-23/h1-6,10,15,17,25H,7-9H2/t15-,17-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@@H]1OC(=O)N2[C@H]1COc1c2ccc(c1)C1=CC=[C](=[N]=C1)Cn1cnnn1 |
| Number of atoms | 44 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1820109 |
| ChEMBL ID | 2323197 |
| Visibility | Public |
| Molecule Tags |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 5:04:46 (hh:mm:ss) |
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